(2R)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-oxo-4-propan-2-yl-N-pyridin-4-yl-2,3-dihydro-1,4-benzoxazepine-9-carboxamide

C27H29ClN4O3 — CID 70678289

IUPAC(2R)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-oxo-4-propan-2-yl-N-pyridin-4-yl-2,3-dihydro-1,4-benzoxazepine-9-carboxamide
SMILESCC(C)N1C[C@@H](CN(C)Cc2ccc(Cl)cc2)Oc2c(C(=O)Nc3ccncc3)cccc2C1=O
InChIInChI=1S/C27H29ClN4O3/c1-18(2)32-17-22(16-31(3)15-19-7-9-20(28)10-8-19)35-25-23(5-4-6-24(25)27(32)34)26(33)30-21-11-13-29-14-12-21/h4-14,18,22H,15-17H2,1-3H3,(H,29,30,33)/t22-/m1/s1
InChIKeyWVGHNJTUIYENCS-JOCHJYFZSA-N
MW493.01 g/mol
LogP4.73
Rot. Bonds7

About (2R)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-oxo-4-propan-2-yl-N-pyridin-4-yl-2,3-dihydro-1,4-benzoxazepine-9-carboxamide

(2R)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-oxo-4-propan-2-yl-N-pyridin-4-yl-2,3-dihydro-1,4-benzoxazepine-9-carboxamide (PubChem CID 70678289) has the molecular formula C27H29ClN4O3 and a molecular weight of 493.01 g/mol. Its IUPAC name is (2R)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-oxo-4-propan-2-yl-N-pyridin-4-yl-2,3-dihydro-1,4-benzoxazepine-9-carboxamide.

Molecular Properties

Compound Name(2R)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-oxo-4-propan-2-yl-N-pyridin-4-yl-2,3-dihydro-1,4-benzoxazepine-9-carboxamide
PubChem CID70678289
Molecular FormulaC27H29ClN4O3
Molecular Weight493.01 g/mol
Exact Mass492.19
IUPAC Name(2R)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-oxo-4-propan-2-yl-N-pyridin-4-yl-2,3-dihydro-1,4-benzoxazepine-9-carboxamide
SMILESCC(C)N1C[C@@H](CN(C)Cc2ccc(Cl)cc2)Oc2c(C(=O)Nc3ccncc3)cccc2C1=O
InChIInChI=1S/C27H29ClN4O3/c1-18(2)32-17-22(16-31(3)15-19-7-9-20(28)10-8-19)35-25-23(5-4-6-24(25)27(32)34)26(33)30-21-11-13-29-14-12-21/h4-14,18,22H,15-17H2,1-3H3,(H,29,30,33)/t22-/m1/s1
InChIKeyWVGHNJTUIYENCS-JOCHJYFZSA-N
XLogP4.73
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.01
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-oxo-4-propan-2-yl-N-pyridin-4-yl-2,3-dihydro-1,4-benzoxazepine-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-oxo-4-propan-2-yl-N-pyridin-4-yl-2,3-dihydro-1,4-benzoxazepine-9-carboxamide?
The IUPAC name of (2R)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-oxo-4-propan-2-yl-N-pyridin-4-yl-2,3-dihydro-1,4-benzoxazepine-9-carboxamide (CID 70678289) is (2R)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-oxo-4-propan-2-yl-N-pyridin-4-yl-2,3-dihydro-1,4-benzoxazepine-9-carboxamide.
What is the SMILES notation for (2R)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-oxo-4-propan-2-yl-N-pyridin-4-yl-2,3-dihydro-1,4-benzoxazepine-9-carboxamide?
The canonical SMILES for (2R)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-oxo-4-propan-2-yl-N-pyridin-4-yl-2,3-dihydro-1,4-benzoxazepine-9-carboxamide is CC(C)N1C[C@@H](CN(C)Cc2ccc(Cl)cc2)Oc2c(C(=O)Nc3ccncc3)cccc2C1=O.
What is the InChIKey of (2R)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-oxo-4-propan-2-yl-N-pyridin-4-yl-2,3-dihydro-1,4-benzoxazepine-9-carboxamide?
The InChIKey is WVGHNJTUIYENCS-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H29ClN4O3/c1-18(2)32-17-22(16-31(3)15-19-7-9-20(28)10-8-19)35-25-23(5-4-6-24(25)27(32)34)26(33)30-21-11-13-29-14-12-21/h4-14,18,22H,15-17H2,1-3H3,(H,29,30,33)/t22-/m1/s1.
What are the key properties of (2R)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-oxo-4-propan-2-yl-N-pyridin-4-yl-2,3-dihydro-1,4-benzoxazepine-9-carboxamide?
(2R)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-oxo-4-propan-2-yl-N-pyridin-4-yl-2,3-dihydro-1,4-benzoxazepine-9-carboxamide has a molecular weight of 493.01 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-oxo-4-propan-2-yl-N-pyridin-4-yl-2,3-dihydro-1,4-benzoxazepine-9-carboxamide is sourced from PubChem (CID 70678289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).